Results 81 to 90 of about 628,558 (285)

Orientational relaxations in solid (1,1,2,2)tetrachloroethane [PDF]

, 2016
We employ dielectricspectroscopy and molecular dynamic simulations to investigate the dipolar dynamics in the orientationally disordered solid phase of (1,1,2,2)tetrachloroethane.
Macovez, Roberto, Mitsari, Efstratia, Romanini, Michela, Serra, Pablo, Tamarit Mur, José Luis, Tripathi, Pragya, Zuriaga, Jose Mariano   +6 more
core   +3 more sources

Unraveling the Molecular Mechanisms of Glioma Recurrence: A Study Integrating Single‐Cell and Spatial Transcriptomics

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Glioma recurrence severely impacts patient prognosis, with current treatments showing limited efficacy. Traditional methods struggle to analyze recurrence mechanisms due to challenges in assessing tumor heterogeneity, spatial dynamics, and gene networks.
Lei Qiu, Yinjiao Fei, Jiaxuan Ding, Kexin Shi, Jinyan Luo, Yuchen Zhu, Xingjian Sun, Gefei Jiang, Yuandong Cao, Weilin Xu, Shu Zhou   +10 more
wiley   +1 more source

The Activation and Selectivity of the Legionella RavD Deubiquitinase

Frontiers in Molecular Biosciences, 2021
Eric Schulze-Niemand, Eric Schulze-Niemand, Michael Naumann, Matthias Stein   +3 more
doaj   +1 more source

StreaMD: the toolkit for high-throughput molecular dynamics simulations

Journal of Cheminformatics
Molecular dynamics simulations serve as a prevalent approach for investigating the dynamic behaviour of proteins and protein–ligand complexes. Due to its versatility and speed, GROMACS stands out as a commonly utilized software platform for executing ...
Aleksandra Ivanova, Olena Mokshyna, Pavel Polishchuk   +2 more
doaj   +1 more source

Machine Learning with and for Molecular Dynamics Simulations

CHIMIA, 2019
From simple clustering techniques to more sophisticated neural networks, the use of machine learning has become a valuable tool in many fields of chemistry in the past decades.
Sereina Riniker, Shuzhe Wang, Patrick Bleiziffer, Lennard Böselt, Carmen Esposito   +4 more
doaj   +1 more source

MYCOPHENOLATE MOFETIL TREATMENT REDUCES THE RISK OF TREATMENT ESCALATION DUE TO VASCULAR COMPLICATIONS IN LIMITED CUTANEOUS SYSTEMIC SCLEROSIS: EMULATION OF A TARGET TRIAL FROM ITALIAN RHEUMATOLOGY SOCIETY SPRING REGISTRY

Arthritis Care &Research, Accepted Article.
Objective Mycophenolate Mofetil (MMF) use in limited cutaneous systemic sclerosis (lcSSc) is relatively uncommon due to the lower fibrotic burden and the predominance of the vascular complications. In vitro observations and clinical data from transplanted patients suggest a protective effect of MMF on endothelial function.
Enrico De Lorenzis, Gerlando Natalello, Rossella De Angelis, Lucrezia Verardi, Dilia Giuggioli, Gianluigi Bajocchi, Lorenzo Dagna, Silvia Bellando‐Randone, Giovanni Zanframundo, Rosario Foti, Fabio Cacciapaglia, Giovanna Cuomo, Alarico Ariani, Edoardo Rosato, Gemma Lepri, Francesco Girelli, Valeria Riccieri, Elisabetta Zanatta, Ilaria Cavazzana, Francesca Ingegnoli, Maria De Santis, Giuseppe Murdaca, Giuseppina Abignano, Giorgio Pettiti, Alessandra Della Rossa, Maurizio Caminiti, Annamaria Iuliano, Giovanni Ciano, Lorenzo Beretta, Gianluca Bagnato, Ennio Lubrano, Maria Ilenia De Andres, Alessandro Giollo, Cosimo Bruni, Martina Orlandi, Marco Fornaro, Marta Saracco, Cecilia Agnes, Pier Giacomo Cerasuolo, Gabriella Alonzi, Edoardo Cipolletta, Federica Lumetti, Amelia Spinella, Luca Magnani, Corrado Campochiaro, Giacomo De Luca, Veronica Codullo, Elisa Visalli, Carlo Iandoli, Antonietta Gigante, Greta Pellegrino, Erika Pigatto, Maria‐Grazia Lazzaroni, Franco Franceschini, Elena Generali, Gianna Mennillo, Simone Barsotti, Giuseppa Pagano Mariano, Federica Furini, Licia Vultaggio, Simone Parisi, Clara Lisa Peroni, Gerolamo Bianchi, Enrico Fusaro, Gian Domenico Sebastiani, Marcello Govoni, Salvatore D'Angelo, Franco Cozzi, Fabrizio Conti, Serena Guiducci, Andrea Doria, Carlo Salvarani, Florenzo Iannone, Maria Antonietta D'Agostino, Clodoveo Ferri, Marco Matucci Cerinic, Silvia Laura Bosello, on behalf of SPRING collaborators   +77 more
wiley   +1 more source

Is Young's Modulus a Critical Coating Property Determining Fouling‐Release Performance of Marine Coatings?

Advanced Engineering Materials, EarlyView.
The release of foulers from protective marine coatings is determined by several interrelated material properties, including the strength of Young's modulus, the flexibility of chain segments, the surface free energy, and the magnitude of hydrodynamic stress.
Johann C. Schaal, Andreas Brinkmann, Andreas Hartwig   +2 more
wiley   +1 more source

Reliability and reproducibility checklist for molecular dynamics simulations

Communications Biology, 2023
We present a checklist to improve the reliability and reproducibility of molecular dynamics simulations and related methods.
doaj   +1 more source

Constrained Molecular Dynamics Simulations of Atomic Ground-States

, 2004
Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced by constraints,
A. Messiah, Aldo Bonasera, D. A. Wasson, J. Makino, J. S. Cohen, J. S. Cohen, J. S. Cohen, Sachie Kimura   +7 more
core   +1 more source

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source